4-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 747766
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C14H18N4O3/c1-9-6-11(17-21-9)12-4-2-3-5-18(12)8-10-7-15-16-13(10)14(19)20/h6-7,12H,2-5,8H2,1H3,(H,15,16)(H,19,20)
• InChIKey: RIJGEIRYSLYBJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7940102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0083228
• LogD (pH = 7.4): -1.4816443
• Log P: -0.9982214
• 摩尔折射率: 77.7417 cm^3
• 极化性: 28.733288 Å^3
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.08
• LOG S: -1.38
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 4